SCHEMBL798816

SCHEMBL798816

Cc1ccncc1N1CCc2ccc([N+](=O)[O-])cc2C1=O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 1/20 0.44
HTR2C P28335 1/20 0.40
CASP1 P29466 1/20 0.40
CASP3 P42574 1/20 0.40
CASP4 P49662 1/20 0.40
CASP7 P55210 1/20 0.40
CASP9 P55211 1/20 0.40
CASP6 P55212 1/20 0.40
CYP11B2 P19099 5/20 0.39
HTR1A P08908 1/20 0.39
DRD1 P21728 1/20 0.39
ALDH1A1 P00352 2/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
CYP11B1 P15538 3/20 0.37
ACHE P22303 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
CYP3A4 P08684 2/20 0.37
TDP1 Q9NUW8 1/20 0.37
MITF O75030 1/20 0.36

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL15466127 0.85 CYP11B2 (0.40) ROCK1HTR2CCYP11B2CYP11B1
SCHEMBL15471694 0.84 MAPT (0.43) HTR2CCYP11B2CYP11B1
SCHEMBL797877 0.83 CYP11B2 (0.41) CASP1CYP11B2ALDH1A1MEN1KMT2A
SCHEMBL793725 0.83 CYP11B2 (0.43) CYP11B2CYP11B1
SCHEMBL793768 0.82 CYP11B2 (0.41) CYP11B2CYP11B1
SCHEMBL793377 0.82 CYP11B2 (0.51) HTR2CCYP11B2CYP11B1
SCHEMBL807907 0.81 CYP11B2 (0.43) HTR2CCYP11B2HTR1ACYP11B1
SCHEMBL793208 0.81 CYP19A1 (0.44) HTR2CCYP11B2ALDH1A1MEN1KMT2A
SCHEMBL15471705 0.80 CYP11B2 (0.40) HTR2CCYP11B2CYP11B1
SCHEMBL15466986 0.80 CYP11B2 (0.45) HTR2CCASP3CYP11B2CYP11B1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8946260-B2 17α-hydroxylase/C17,20-lyase inhibitors NOVARTIS AG (CH) 2015-02-03 US disclosed
US-8946260-B2 17α-hydroxylase/C17,20-lyase inhibitors NOVARTIS AG (CH) 2015-02-03 US disclosed
US-8946260-B2 17α-hydroxylase/C17,20-lyase inhibitors NOVARTIS AG (CH) 2015-02-03 US disclosed
US-20140045872-A1 17a-HYDROXYLASE/C17,20-LYASE INHIBITORS NOVARTIS AG (CH) 2014-02-13 US disclosed
US-20140045872-A1 17a-HYDROXYLASE/C17,20-LYASE INHIBITORS NOVARTIS AG (CH) 2014-02-13 US disclosed
US-20140045872-A1 17a-HYDROXYLASE/C17,20-LYASE INHIBITORS NOVARTIS AG (CH) 2014-02-13 US disclosed
EP-2627648-A1 17aHYDROXYLASE/C17,20-LYASE INHIBITORS Novartis AG (CH) 2013-08-21 EP disclosed
WO-2012035078-A1 17α-HYDROXYLASE/C17,20-LYASE INHIBITORS NOVARTIS AG (CH) 2012-03-22 WO disclosed
WO-2012035078-A1 17α-HYDROXYLASE/C17,20-LYASE INHIBITORS NOVARTIS AG (CH) 2012-03-22 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20140045872-A1 17a-HYDROXYLASE/C17,20-LYASE INHIBITORS CYP17A1, CYP21A2, HSD17B1 ROCK1 483/4885HTR2C 2446/4885CASP1 2057/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.